[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C19H20N2O7S — CID 18228125

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC(=O)c1cc(C)sc1C
InChIInChI=1S/C19H20N2O7S/c1-11-8-14(12(2)29-11)16(22)6-7-19(24)28-10-18(23)20-15-5-4-13(21(25)26)9-17(15)27-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,20,23)
InChIKeyGEPGCYIWMCWQCX-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.43
Rot. Bonds9

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 18228125) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID18228125
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC(=O)c1cc(C)sc1C
InChIInChI=1S/C19H20N2O7S/c1-11-8-14(12(2)29-11)16(22)6-7-19(24)28-10-18(23)20-15-5-4-13(21(25)26)9-17(15)27-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,20,23)
InChIKeyGEPGCYIWMCWQCX-UHFFFAOYSA-N
XLogP3.43
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18226281
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3279276
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523956
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239408
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 30386129

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 18228125) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC(=O)c1cc(C)sc1C.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is GEPGCYIWMCWQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-11-8-14(12(2)29-11)16(22)6-7-19(24)28-10-18(23)20-15-5-4-13(21(25)26)9-17(15)27-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,20,23).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 420.44 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 18228125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).